cyclopropyl-[(3S)-3-[[2-[4-(1H-indol-6-yl)phenyl]-4-methoxybenzimidazol-1-yl]methyl]pyrrolidin-1-yl]methanone

C31H30N4O2 — CID 66581765

About cyclopropyl-[(3S)-3-[[2-[4-(1H-indol-6-yl)phenyl]-4-methoxybenzimidazol-1-yl]methyl]pyrrolidin-1-yl]methanone

cyclopropyl-[(3S)-3-[[2-[4-(1H-indol-6-yl)phenyl]-4-methoxybenzimidazol-1-yl]methyl]pyrrolidin-1-yl]methanone (PubChem CID 66581765) has the molecular formula C31H30N4O2 and a molecular weight of 490.61 g/mol. Its IUPAC name is cyclopropyl-[(3S)-3-[[2-[4-(1H-indol-6-yl)phenyl]-4-methoxybenzimidazol-1-yl]methyl]pyrrolidin-1-yl]methanone.

Molecular Properties

• Compound Name: cyclopropyl-[(3S)-3-[[2-[4-(1H-indol-6-yl)phenyl]-4-methoxybenzimidazol-1-yl]methyl]pyrrolidin-1-yl]methanone
• PubChem CID: 66581765
• Molecular Formula: C31H30N4O2
• Molecular Weight: 490.61 g/mol
• Exact Mass: 490.24
• IUPAC Name: cyclopropyl-[(3S)-3-[[2-[4-(1H-indol-6-yl)phenyl]-4-methoxybenzimidazol-1-yl]methyl]pyrrolidin-1-yl]methanone
• SMILES: COc1cccc2c1nc(-c1ccc(-c3ccc4cc[nH]c4c3)cc1)n2C[C@@H]1CCN(C(=O)C2CC2)C1
• InChI: InChI=1S/C31H30N4O2/c1-37-28-4-2-3-27-29(28)33-30(35(27)19-20-14-16-34(18-20)31(36)24-10-11-24)23-8-5-21(6-9-23)25-12-7-22-13-15-32-26(22)17-25/h2-9,12-13,15,17,20,24,32H,10-11,14,16,18-19H2,1H3/t20-/m1/s1
• InChIKey: WFYOQDHMPKAEMM-HXUWFJFHSA-N
• XLogP: 6.12
• TPSA: 63.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.61
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of cyclopropyl-[(3S)-3-[[2-[4-(1H-indol-6-yl)phenyl]-4-methoxybenzimidazol-1-yl]methyl]pyrrolidin-1-yl]methanone?

The IUPAC name of cyclopropyl-[(3S)-3-[[2-[4-(1H-indol-6-yl)phenyl]-4-methoxybenzimidazol-1-yl]methyl]pyrrolidin-1-yl]methanone (CID 66581765) is cyclopropyl-[(3S)-3-[[2-[4-(1H-indol-6-yl)phenyl]-4-methoxybenzimidazol-1-yl]methyl]pyrrolidin-1-yl]methanone.

What is the SMILES notation for cyclopropyl-[(3S)-3-[[2-[4-(1H-indol-6-yl)phenyl]-4-methoxybenzimidazol-1-yl]methyl]pyrrolidin-1-yl]methanone?

The canonical SMILES for cyclopropyl-[(3S)-3-[[2-[4-(1H-indol-6-yl)phenyl]-4-methoxybenzimidazol-1-yl]methyl]pyrrolidin-1-yl]methanone is COc1cccc2c1nc(-c1ccc(-c3ccc4cc[nH]c4c3)cc1)n2C[C@@H]1CCN(C(=O)C2CC2)C1.

What is the InChIKey of cyclopropyl-[(3S)-3-[[2-[4-(1H-indol-6-yl)phenyl]-4-methoxybenzimidazol-1-yl]methyl]pyrrolidin-1-yl]methanone?

The InChIKey is WFYOQDHMPKAEMM-HXUWFJFHSA-N. The full InChI is InChI=1S/C31H30N4O2/c1-37-28-4-2-3-27-29(28)33-30(35(27)19-20-14-16-34(18-20)31(36)24-10-11-24)23-8-5-21(6-9-23)25-12-7-22-13-15-32-26(22)17-25/h2-9,12-13,15,17,20,24,32H,10-11,14,16,18-19H2,1H3/t20-/m1/s1.

What are the key properties of cyclopropyl-[(3S)-3-[[2-[4-(1H-indol-6-yl)phenyl]-4-methoxybenzimidazol-1-yl]methyl]pyrrolidin-1-yl]methanone?

cyclopropyl-[(3S)-3-[[2-[4-(1H-indol-6-yl)phenyl]-4-methoxybenzimidazol-1-yl]methyl]pyrrolidin-1-yl]methanone has a molecular weight of 490.61 g/mol, XLogP of 6.12, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for cyclopropyl-[(3S)-3-[[2-[4-(1H-indol-6-yl)phenyl]-4-methoxybenzimidazol-1-yl]methyl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 66581765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).